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All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-153.445401
Energy at 298.15K-153.450517
HF Energy-153.445401
Nuclear repulsion energy77.951237
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3397 3066 33.76      
2 A 3294 2973 41.05      
3 A 3254 2937 35.45      
4 A 3231 2916 72.63      
5 A 3169 2860 55.29      
6 A 1639 1480 2.48      
7 A 1637 1478 9.41      
8 A 1628 1469 3.65      
9 A 1591 1436 16.72      
10 A 1396 1260 185.17      
11 A 1372 1238 69.18      
12 A 1287 1161 4.16      
13 A 1232 1112 14.53      
14 A 1063 959 33.95      
15 A 831 750 19.60      
16 A 454 410 4.41      
17 A 280 253 12.19      
18 A 188 170 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 15471.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13964.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31G**
ABC
1.62717 0.35942 0.31410

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.084 -0.528 -0.058
C2 -1.128 0.166 0.022
C3 1.196 0.223 0.086
H4 -1.920 -0.550 -0.148
H5 -1.258 0.618 1.000
H6 -1.184 0.944 -0.737
H7 2.104 -0.346 0.017
H8 1.174 1.227 -0.311

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.39881.35032.00652.05822.05792.02952.0817
C21.39882.32581.08101.08611.08773.27222.5562
C31.35032.32583.21962.64872.61951.07401.0797
H42.00651.08103.21961.76671.76584.03283.5716
H52.05821.08612.64871.76671.76863.63322.8291
H62.05791.08772.61951.76581.76863.61172.4126
H72.02953.27221.07404.03283.63323.61171.8574
H82.08172.55621.07973.57162.82912.41261.8574

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.327 O1 C2 H5 111.222
O1 C2 H6 111.096 O1 C3 H7 113.194
O1 C3 H8 117.454 C2 O1 C3 115.548
H4 C2 H5 109.221 H4 C2 H6 109.022
H5 C2 H6 108.904 H7 C3 H8 119.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.570      
2 C -0.015      
3 C 0.026      
4 H 0.131      
5 H 0.111      
6 H 0.102      
7 H 0.122      
8 H 0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.559 1.267 -0.175 1.396
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.157 -0.069 -0.399
y -0.069 -19.801 -0.407
z -0.399 -0.407 -20.077
Traceless
 xyz
x 3.782 -0.069 -0.399
y -0.069 -1.684 -0.407
z -0.399 -0.407 -2.098
Polar
3z2-r2-4.196
x2-y23.644
xy-0.069
xz-0.399
yz-0.407


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.274 0.055 0.004
y 0.055 3.345 -0.154
z 0.004 -0.154 2.709


<r2> (average value of r2) Å2
<r2> 48.054
(<r2>)1/2 6.932